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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmNi4B by Materials Project

TmNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Tm–Ni bond lengths are 2.86 Å. All Tm–B bond lengths are 2.85 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Tm–Ni bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Tm, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.47 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ni7B2)3 by Materials Project

Tm2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded to sixteen Ni atoms to form distorted TmNi16 tetrahedra that share edges with six equivalent TmNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.53 Å) and twelve longer (2.93 Å) Tm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to one Tm and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiTmB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Tm, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.53 Å. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent TmNi16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ni7B2 by Materials Project

Tm3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to two Tm, twelve equivalent Ni, and six B atoms. All Tm–Ni bond lengths are 2.90 Å. All Tm–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six equivalent Ni atoms to form edge-sharing NiTm6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Tm, one Ni, and two B atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4NiB13 by Materials Project

Tm4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Tm–B bond distances ranging from 2.52–2.87 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.16 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Tm3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.08 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Tm3+ and three B+1.15- atoms. There is two shorter (1.76 Å) and one longer (1.87 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Tm3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ni2B)5 by Materials Project

Tm2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Tm–Ni bond distances ranging from 2.77–3.15 Å. There are a spread of Tm–B bond distances ranging from 2.69–3.03 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Tm–Ni bond distances ranging from 2.74–3.33 Å. There are a spread of Tm–B bond distances ranging from 2.70–2.84 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.04 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.13 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.09 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to three Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.06 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 1.91–2.18 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Tm and four B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tm and four B atoms. There are two shorter (2.05 Å) and two longer (2.08 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.07 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Tm and two B atoms. There are one shorter (1.99 Å) and one longer (2.21 Å) Ni–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Tm, six Ni, and one B atom. The B–B bond length is 1.72 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Tm, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Tm, six Ni, and one B atom. The B–B bond length is 1.91 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Tm and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Tm, six Ni, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiB4 by Materials Project

TmNiB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tm–B bond distances ranging from 2.56–2.71 Å. Ni3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ni–B bond distances ranging from 2.21–2.30 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Ni3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tm3+, four equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Ni3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗